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Canthiumoside 2
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Iridoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)C)C(=O)OCC2=CC[C@H]3[C@@H]2[C@H](O)OC=C3C(=O)OC)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C29H36O15/c1-12(31)39-8-14-4-6-16-18(11-42-28(21(14)16)44-29-24(34)23(33)22(32)19(7-30)43-29)26(36)40-9-13-3-5-15-17(25(35)38-2)10-41-27(37)20(13)15/h3-4,10-11,15-16,19-24,27-30,32-34,37H,5-9H2,1-2H3/t15-,16-,19?,20-,21-,22?,23?,24?,27-,28+,29?/m1/s1 |
| InChIKey | UCFAQWNRBLPDOD-KNIOIPGSSA-N |
| Formula | C29H36O15 |
| HBA | 15 |
| HBD | 5 |
| MW | 624.59 |
| Rotatable Bonds | 9 |
| TPSA | 216.97 |
| LogP | -1.32 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 624.21 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium subcordatum | Rubiaceae | Plantae | 2708958 |
Showing of synonyms
Canthiumoside 2
- Joubouhi C, Mabou F, et al. (2015). Five new iridoïd dimers from the fruits of Canthium subcordatum DC (syn. Psydrax subcordata DC). Phytochemistry Letters, 2015, 13, 348-354. [View]
No compound-protein relationship available.
SMILES: C1OC=CC(C12)CC=C2COC(=O)C(C(C34)CC=C3)=COC4OC5CCCCO5
Level: 2
Mol. Weight: 624.59 g/mol
SMILES: C1=CCC(C12)C(=COC2)C(=O)OCC3=CCC(C34)C=COC4
Level: 1
Mol. Weight: 624.59 g/mol
SMILES: C1=CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 624.59 g/mol
SMILES: C1=CCC(C12)C=COC2
Level: 0
Mol. Weight: 624.59 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 624.59 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.06
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.93
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 18.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 55.43
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.95
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.81
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.67
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -38605.39
- Rat (Acute)
- 3.42
- Rat (Chronic Oral)
- 4.33
- Fathead Minnow
- 66.47
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 680.09
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.99
- Log(P)
- -0.07
- Log S
- -1.91
- Log(Vapor Pressure)
- -22.46
- Melting Point
- 197.57
- pKa Acid
- 5.15
- pKa Basic
- 1.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8617 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8562 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7913 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7489 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7103 |